4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C31H18Cl2O4S2 — CID 20633782

IUPAC4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Cl)cc2)c1Cc1c(Sc2ccc(Cl)cc2)c2ccccc2oc1=O
InChIInChI=1S/C31H18Cl2O4S2/c32-18-9-13-20(14-10-18)38-28-22-5-1-3-7-26(22)36-30(34)24(28)17-25-29(39-21-15-11-19(33)12-16-21)23-6-2-4-8-27(23)37-31(25)35/h1-16H,17H2
InChIKeyWXFDMWPYLGGDGD-UHFFFAOYSA-N
MW589.52 g/mol
LogP9.10
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 20633782) has the molecular formula C31H18Cl2O4S2 and a molecular weight of 589.52 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID20633782
Molecular FormulaC31H18Cl2O4S2
Molecular Weight589.52 g/mol
Exact Mass588.00
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Cl)cc2)c1Cc1c(Sc2ccc(Cl)cc2)c2ccccc2oc1=O
InChIInChI=1S/C31H18Cl2O4S2/c32-18-9-13-20(14-10-18)38-28-22-5-1-3-7-26(22)36-30(34)24(28)17-25-29(39-21-15-11-19(33)12-16-21)23-6-2-4-8-27(23)37-31(25)35/h1-16H,17H2
InChIKeyWXFDMWPYLGGDGD-UHFFFAOYSA-N
XLogP9.10
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
4-(3-Chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013127
3-{[(4-chlorophenyl)sulfanyl]acetyl}-2H-chromen-2-one
CID 975388
3-(Benzenesulfonyl)-7-chloro-4-phenylchromen-2-one
CID 139204758
3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
CID 10371504
3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one
CID 10461812
3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
CID 11757790
[3-(4-Chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate
CID 2310100
4-(2,5-Dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 11203966
3,3'-Methylenebis[4-tosylcoumarin]
CID 22743464
3-[[2-(4-Chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746877
S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate
CID 87654169

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 20633782) is 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is O=c1oc2ccccc2c(Sc2ccc(Cl)cc2)c1Cc1c(Sc2ccc(Cl)cc2)c2ccccc2oc1=O.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is WXFDMWPYLGGDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl2O4S2/c32-18-9-13-20(14-10-18)38-28-22-5-1-3-7-26(22)36-30(34)24(28)17-25-29(39-21-15-11-19(33)12-16-21)23-6-2-4-8-27(23)37-31(25)35/h1-16H,17H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 589.52 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 20633782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).